CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198767_p7 (2541697)

Formula C₂₃H₂₇F₃N₅O

MW 446.5

InChIKey FVOIJMLGMBLWCM-ACOACOPENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.5244

PSA 66.77

MR 128.154

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.54676

PM7_Total_Energy_ev -5805.58427

PM7_Electronic_Energy_ev -50584.36986

PM7_Dipole_Debye 22.83638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.258

PM7_LUMO_Energy_ev -3.991

PM7_COSMO_Area_square_ang 424.78

PM7_COSMO_Volue_cubic_ang 523.49

PM7_Electron_Affinity_ev 3.991

PM7_Ionization_Energy_ev 10.258

PM7_Energy_Gap_ev 6.267

PM7_Global_Hardness_ev 3.1335

PM7_Global_Softness_ev 0.31913196106590075

PM7_Chemical_Potential_ev -7.1245

PM7_Electronigativity_ev 7.1245

PM7_Back_Donation_Energy_ev -0.783375

PM7_Electrophilicity_ev 8.099329862773256

OPENEYE_Name 2-methyl-4-[[(1~{R})-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-4-ium-1-yl-phthalazin-1-one

SMILES c1cc(c(c(c1)C(F)(F)F)C)C(C)Nc2c3cc(ccc3c(=O)n(n2)C)N4CC[NH2+]CC4

Canonical_SMILES C[C@H](c1cccc(c1C)C(F)(F)F)Nc1nn(C)c(=O)c2c1cc(cc2)N1CC[NH2+]CC1

InChI 1/C23H26F3N5O/c1-14-17(5-4-6-20(14)23(24,25)26)15(2)28-21-19-13-16(31-11-9-27-10-12-31)7-8-18(19)22(32)30(3)29-21/h4-8,13,15,27H,9-12H2,1-3H3,(H,28,29)/p+1/fC23H27F3N5O/h27-28H/q+1

InChI_3D 1S/C23H26F3N5O/c1-14-17(5-4-6-20(14)23(24,25)26)15(2)28-21-19-13-16(31-11-9-27-10-12-31)7-8-18(19)22(32)30(3)29-21/h4-8,13,15,27H,9-12H2,1-3H3,(H,28,29)/p+1/t15-/m1/s1

AuxInfo 1/1/N:19,20,21,1,3,4,5,2,15,16,17,18,6,11,22,12,9,7,8,10,13,14,23,30,31,32,25,28,24,27,26,29/E:(9,10)(11,12)(24,25,26)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s6d7;s3;d4;d9s10;s5d6;s8;s7;;;s15;s16;s11;;;s9s20;s10;d13;s15s16;s12s17s18;s14s21s24;s13s22;d14;s23;s23;s23;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s25;s28;s25;/rC:5.848,-5.3852,0;.8679,.5078,0;4.982,-4.8851,0;6.717,-4.8904,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;4.9851,-3.8799,0;6.7201,-3.8852,0;5.8541,-3.3748,0;0,-1.0057,0;2.6038,-1.5046,0;2.6012,.5067,0;-1.7309,-3.0107,0;-2.6004,-1.5096,0;-.8611,-2.5069,0;-1.7307,-1.0058,0;5.8572,-2.3749,0;2.9695,-3.8707,0;4.3394,.5024,0;3.4696,-3.0047,0;8.2409,-3.0193,0;3.4748,-1.0035,0;-2.6048,-2.5145,0;-.8653,-1.5069,0;3.4735,.0022,0;2.6037,-2.5046,0;2.5985,1.5067,0;7.7461,-2.1503,0;8.7356,-3.8884,0;9.1099,-2.5246,0;5.8464,-5.8852,0;.8679,1.0078,0;4.5486,-5.1344,0;7.1489,-5.1424,0;-.4337,.2487,0;.8677,-2.0035,0;-1.4082,-3.3926,0;-2.0502,-3.3954,0;-3.093,-1.5952,0;-2.7712,-1.0396,0;-.369,-2.4185,0;-.689,-2.9764,0;-2.0522,-.6229,0;-1.4091,-.6229,0;5.3572,-2.3733,0;6.3572,-2.3764,0;5.8587,-1.8749,0;3.4025,-4.1207,0;2.5366,-3.6206,0;2.7195,-4.3037,0;4.0893,.9354,0;4.5895,.0695,0;4.7723,.7525,0;3.7197,-2.5717,0;-2.7742,-2.9849,0;2.1706,-2.7545,0;-3.0971,-2.4274,0;

Duplicates CHEMBL5198767_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198767_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198767_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198767_p7.sdf

Formula	C₂₃H₂₇F₃N₅O
MW	446.5
InChIKey	FVOIJMLGMBLWCM-ACOACOPENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.5244
PSA	66.77
MR	128.154
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.54676
PM7_Total_Energy_ev	-5805.58427
PM7_Electronic_Energy_ev	-50584.36986
PM7_Dipole_Debye	22.83638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.258
PM7_LUMO_Energy_ev	-3.991
PM7_COSMO_Area_square_ang	424.78
PM7_COSMO_Volue_cubic_ang	523.49
PM7_Electron_Affinity_ev	3.991
PM7_Ionization_Energy_ev	10.258
PM7_Energy_Gap_ev	6.267
PM7_Global_Hardness_ev	3.1335
PM7_Global_Softness_ev	0.31913196106590075
PM7_Chemical_Potential_ev	-7.1245
PM7_Electronigativity_ev	7.1245
PM7_Back_Donation_Energy_ev	-0.783375
PM7_Electrophilicity_ev	8.099329862773256
OPENEYE_Name	2-methyl-4-[[(1~{R})-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-4-ium-1-yl-phthalazin-1-one
SMILES	c1cc(c(c(c1)C(F)(F)F)C)C(C)Nc2c3cc(ccc3c(=O)n(n2)C)N4CC[NH2+]CC4
Canonical_SMILES	C[C@H](c1cccc(c1C)C(F)(F)F)Nc1nn(C)c(=O)c2c1cc(cc2)N1CC[NH2+]CC1
InChI	1/C23H26F3N5O/c1-14-17(5-4-6-20(14)23(24,25)26)15(2)28-21-19-13-16(31-11-9-27-10-12-31)7-8-18(19)22(32)30(3)29-21/h4-8,13,15,27H,9-12H2,1-3H3,(H,28,29)/p+1/fC23H27F3N5O/h27-28H/q+1
InChI_3D	1S/C23H26F3N5O/c1-14-17(5-4-6-20(14)23(24,25)26)15(2)28-21-19-13-16(31-11-9-27-10-12-31)7-8-18(19)22(32)30(3)29-21/h4-8,13,15,27H,9-12H2,1-3H3,(H,28,29)/p+1/t15-/m1/s1
AuxInfo	1/1/N:19,20,21,1,3,4,5,2,15,16,17,18,6,11,22,12,9,7,8,10,13,14,23,30,31,32,25,28,24,27,26,29/E:(9,10)(11,12)(24,25,26)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s6d7;s3;d4;d9s10;s5d6;s8;s7;;;s15;s16;s11;;;s9s20;s10;d13;s15s16;s12s17s18;s14s21s24;s13s22;d14;s23;s23;s23;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s25;s28;s25;/rC:5.848,-5.3852,0;.8679,.5078,0;4.982,-4.8851,0;6.717,-4.8904,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;4.9851,-3.8799,0;6.7201,-3.8852,0;5.8541,-3.3748,0;0,-1.0057,0;2.6038,-1.5046,0;2.6012,.5067,0;-1.7309,-3.0107,0;-2.6004,-1.5096,0;-.8611,-2.5069,0;-1.7307,-1.0058,0;5.8572,-2.3749,0;2.9695,-3.8707,0;4.3394,.5024,0;3.4696,-3.0047,0;8.2409,-3.0193,0;3.4748,-1.0035,0;-2.6048,-2.5145,0;-.8653,-1.5069,0;3.4735,.0022,0;2.6037,-2.5046,0;2.5985,1.5067,0;7.7461,-2.1503,0;8.7356,-3.8884,0;9.1099,-2.5246,0;5.8464,-5.8852,0;.8679,1.0078,0;4.5486,-5.1344,0;7.1489,-5.1424,0;-.4337,.2487,0;.8677,-2.0035,0;-1.4082,-3.3926,0;-2.0502,-3.3954,0;-3.093,-1.5952,0;-2.7712,-1.0396,0;-.369,-2.4185,0;-.689,-2.9764,0;-2.0522,-.6229,0;-1.4091,-.6229,0;5.3572,-2.3733,0;6.3572,-2.3764,0;5.8587,-1.8749,0;3.4025,-4.1207,0;2.5366,-3.6206,0;2.7195,-4.3037,0;4.0893,.9354,0;4.5895,.0695,0;4.7723,.7525,0;3.7197,-2.5717,0;-2.7742,-2.9849,0;2.1706,-2.7545,0;-3.0971,-2.4274,0;
Duplicates	CHEMBL5198767_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198767_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198767_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198767_p7.sdf